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All results from a given calculation for SiH2(CH3)2 (dimethylsilane)

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-366.257903
Energy at 298.15K-366.265870
Nuclear repulsion energy114.197822
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3481 3106 1.79      
2 A1 3315 2958 0.27      
3 A1 2663 2377 23.24      
4 A1 1706 1522 1.64      
5 A1 1532 1367 2.56      
6 A1 1133 1011 114.69      
7 A1 1019 909 37.73      
8 A1 750 669 0.78      
9 A1 236 211 2.17      
10 A2 3481 3107 0.00      
11 A2 1702 1519 0.00      
12 A2 1048 935 0.00      
13 A2 734 655 0.00      
14 A2 133 119 0.00      
15 B1 3482 3107 2.86      
16 B1 2698 2408 32.22      
17 B1 1705 1522 4.06      
18 B1 1037 926 75.95      
19 B1 554 494 17.19      
20 B1 145 130 0.03      
21 B2 3480 3106 0.56      
22 B2 3315 2958 0.45      
23 B2 1703 1520 0.47      
24 B2 1524 1360 3.44      
25 B2 1071 956 233.39      
26 B2 840 750 7.60      
27 B2 806 719 20.81      

Unscaled Zero Point Vibrational Energy (zpe) 22646.9 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 20210.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/STO-3G
ABC
0.56133 0.19654 0.16215

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.552
H2 -1.171 0.000 1.401
H3 1.171 0.000 1.401
C4 0.000 1.548 -0.510
C5 0.000 -1.548 -0.510
H6 0.000 2.453 0.110
H7 0.000 -2.453 0.110
H8 0.885 1.590 -1.157
H9 -0.885 1.590 -1.157
H10 -0.885 -1.590 -1.157
H11 0.885 -1.590 -1.157

Atom - Atom Distances (Å)
  Si1 H2 H3 C4 C5 H6 H7 H8 H9 H10 H11
Si11.44571.44571.87761.87762.49282.49282.49672.49672.49672.4967
H21.44572.34112.72372.72373.00903.00903.64653.02523.02523.6465
H31.44572.34112.72372.72373.00903.00903.02523.64653.64653.0252
C41.87762.72372.72373.09641.09744.04941.09721.09723.32443.3244
C51.87762.72372.72373.09644.04941.09743.32443.32441.09721.0972
H62.49283.00903.00901.09744.04944.90671.77061.77064.32904.3290
H72.49283.00903.00904.04941.09744.90674.32904.32901.77061.7706
H82.49673.64653.02521.09723.32441.77064.32901.77063.64003.1804
H92.49673.02523.64651.09723.32441.77064.32901.77063.18043.6400
H102.49673.02523.64653.32441.09724.32901.77063.64003.18041.7706
H112.49673.64653.02523.32441.09724.32901.77063.18043.64001.7706

picture of dimethylsilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C4 H6 111.113 Si1 C4 H8 111.413
Si1 C4 H9 111.413 Si1 C5 H7 111.113
Si1 C5 H10 111.413 Si1 C5 H11 111.413
H2 Si1 H3 108.122 H2 Si1 C4 109.395
H2 Si1 C5 109.395 H3 Si1 C4 109.395
H3 Si1 C5 109.395 C4 Si1 C5 111.086
H6 C4 H8 107.564 H6 C4 H9 107.564
H7 C5 H10 107.564 H7 C5 H11 107.564
H8 C4 H9 107.576 H10 C5 H11 107.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Si 0.674      
2 H -0.141      
3 H -0.141      
4 C -0.396      
5 C -0.396      
6 H 0.067      
7 H 0.067      
8 H 0.066      
9 H 0.066      
10 H 0.066      
11 H 0.066      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.132 0.132
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.764 0.000 0.000
y 0.000 -27.053 0.000
z 0.000 0.000 -27.058
Traceless
 xyz
x 0.292 0.000 0.000
y 0.000 -0.142 0.000
z 0.000 0.000 -0.150
Polar
3z2-r2-0.300
x2-y20.289
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.930 0.000 0.000
y 0.000 3.554 0.000
z 0.000 0.000 3.124


<r2> (average value of r2) Å2
<r2> 90.324
(<r2>)1/2 9.504